(3R,4R)-4-methyl-3-(propan-2-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 839415
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC(c1nccc(n1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-10(2)14-17-7-6-13(18-14)15(20)19-8-12(5)16(21,9-19)11(3)4/h6-7,10-12,21H,8-9H2,1-5H3/t12-,16-/m1/s1
• InChIKey: CXZOKUVBQBKGNE-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-1-(2-isopropylpyrimidine-4-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-1-[(2-isopropyl-4-pyrimidinyl)carbonyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.155172
• LogD (pH = 7.4): 2.1551816
• Log P: 2.155182
• 摩尔折射率: 81.957 cm^3
• 极化性: 31.45874 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.15
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3